Infigratinib

C₂₆H₃₁Cl₂N₇O₃ — CID 53235510

About Infigratinib

Infigratinib (PubChem CID 53235510) has the molecular formula C₂₆H₃₁Cl₂N₇O₃ and a molecular weight of 560.49 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: Infigratinib
• PubChem CID: 53235510
• Molecular Formula: C₂₆H₃₁Cl₂N₇O₃
• Molecular Weight: 560.49 g/mol
• Exact Mass: 559.19
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
• InChI: InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
• InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Infigratinib?

The IUPAC name of Infigratinib (CID 53235510) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea.

What is the SMILES notation for Infigratinib?

The canonical SMILES for Infigratinib is CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.

What is the InChIKey of Infigratinib?

The InChIKey is QADPYRIHXKWUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31).

What are the key properties of Infigratinib?

Infigratinib has a molecular weight of 560.49 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Infigratinib is sourced from PubChem (CID 53235510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53235510 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5459 — approved-drug record (CC BY-SA 4.0)

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